iterations/neb0_image07_iter73_OSZICAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
N E dE d eps ncg rms rms(c)
DAV: 1 0.423806285855E+04 0.42381E+04 -0.23864E+05 2892 0.117E+03
DAV: 2 -0.429011290188E+03 -0.46671E+04 -0.45692E+04 3375 0.329E+02
DAV: 3 -0.942808110249E+03 -0.51380E+03 -0.51160E+03 3120 0.117E+02
DAV: 4 -0.955034969866E+03 -0.12227E+02 -0.12182E+02 3183 0.195E+01
DAV: 5 -0.955435828457E+03 -0.40086E+00 -0.40032E+00 3183 0.320E+00 0.812E+01
DAV: 6 -0.847516274465E+03 0.10792E+03 -0.47089E+02 3102 0.348E+01 0.376E+01
DAV: 7 -0.846837876612E+03 0.67840E+00 -0.14862E+01 3525 0.657E+00 0.148E+01
DAV: 8 -0.846534177070E+03 0.30370E+00 -0.16251E+00 3156 0.283E+00 0.602E+00
DAV: 9 -0.846587406605E+03 -0.53230E-01 -0.10280E+00 3957 0.320E+00 0.227E+00
DAV: 10 -0.846487514835E+03 0.99892E-01 -0.35520E-01 3480 0.151E+00 0.167E+00
DAV: 11 -0.846455056658E+03 0.32458E-01 -0.12234E-01 3264 0.938E-01 0.117E+00
DAV: 12 -0.846427219006E+03 0.27838E-01 -0.49360E-02 3363 0.649E-01 0.903E-01
DAV: 13 -0.846406993606E+03 0.20225E-01 -0.43713E-02 3264 0.684E-01 0.694E-01
DAV: 14 -0.846403097970E+03 0.38956E-02 -0.40422E-02 3390 0.446E-01 0.494E-01
DAV: 15 -0.846401577165E+03 0.15208E-02 -0.38645E-02 3633 0.419E-01 0.828E-01
DAV: 16 -0.846400375545E+03 0.12016E-02 -0.24724E-02 3768 0.296E-01 0.618E-01
DAV: 17 -0.846396337246E+03 0.40383E-02 -0.65044E-03 3003 0.211E-01 0.258E-01
DAV: 18 -0.846403689162E+03 -0.73519E-02 -0.39232E-02 4146 0.319E-01 0.108E+00
DAV: 19 -0.846396808953E+03 0.68802E-02 -0.28704E-03 3255 0.215E-01 0.143E-01
DAV: 20 -0.846401530579E+03 -0.47216E-02 -0.30786E-03 3093 0.106E-01 0.169E-01
DAV: 21 -0.846403862398E+03 -0.23318E-02 -0.64662E-04 3237 0.705E-02 0.146E-01
DAV: 22 -0.846406273915E+03 -0.24115E-02 -0.58280E-04 3084 0.512E-02 0.627E-02
DAV: 23 -0.846407524200E+03 -0.12503E-02 -0.23180E-04 3129 0.342E-02 0.275E-02
DAV: 24 -0.846408225021E+03 -0.70082E-03 -0.10743E-04 3048 0.217E-02 0.388E-02
DAV: 25 -0.846408738663E+03 -0.51364E-03 -0.58909E-05 2418 0.151E-02 0.122E-02
DAV: 26 -0.846409068317E+03 -0.32965E-03 -0.18449E-05 2166 0.113E-02 0.693E-03
DAV: 27 -0.846409234110E+03 -0.16579E-03 -0.11681E-05 1968 0.862E-03 0.527E-03
DAV: 28 -0.846409293515E+03 -0.59405E-04 -0.46989E-06 1986 0.533E-03 0.590E-03
DAV: 29 -0.846409313375E+03 -0.19860E-04 -0.25726E-06 1995 0.361E-03 0.254E-03
DAV: 30 -0.846409324756E+03 -0.11380E-04 -0.14678E-06 1959 0.282E-03 0.291E-03
DAV: 31 -0.846409327029E+03 -0.22734E-05 -0.79657E-07 2013 0.183E-03
1 F= -.84640933E+03 E0= -.84645727E+03 d E =0.143823E+00